GENERAL INFO

Title: 000243466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N6O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1394.84984085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0080 0.0000 0.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.5612 -160.9318 -151.4207 0.0389 -38.7405 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1394.84985012 Eh
Zero-point correction 0.274453 Eh
Thermal correction to Energy 0.298995 Eh
Thermal correction to Enthalpy 0.299939 Eh
Thermal correction to Gibbs Free Energy 0.215250 Eh
Sum of electronic and zero-point Energies -1394.575397 Eh
Sum of electronic and thermal Energies -1394.550855 Eh
Sum of electronic and thermal Enthalpies -1394.549911 Eh
Sum of electronic and thermal Free Energies -1394.634600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0080 0.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.0179 -151.9638 -160.9298 -39.7756 0.0616 0.0044

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